MMsINC Database Search


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MMsINC code: MMs00635831

Type: Neutral
Formula: C₁₄H₁₃ClN₂S

SMILES:

Clc1ccccc1NC(=S)Nc1ccccc1C

InChI:

InChI=1/C14H13ClN2S/c1-10-6-2-4-8-12(10)16-14(18)17-13-9-5-3-7-11(13)15/h2-9H,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.489 kcal/mol

Physical Properties
Molecular Weight: 276.791 g/mol	logS: -5.36345	SlogP: 4.45732	Reactive groups: 0

Topological Properties
Globularity: 0.0949759	Sterimol/B1: 2.09591	Sterimol/B2: 3.47685	Sterimol/B3: 5.3077
Sterimol/B4: 6.65593	Sterimol/L: 14.3102

Surface and Volume Properties
Accessible surface: 491.267	Positive charged surface: 240.054	Negative charged surface: 251.213	Volume: 255.375
Hydrophobic surface: 423.645	Hydrophilic surface: 67.622

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.